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NASA NTRS2006

NASA Tech Briefs, June 2006

Topics covered include: Magnetic-Field-Response Measurement-Acquisition System; Platform for Testing Robotic Vehicles on Simulated Terrain; Interferometer for Low-Uncertainty Vector Metrology; Rayleigh Scattering for Measuring Flow in a Nozzle Testing Facility; "Virtual Feel" Capaciflectors; FETs Based on Doped Polyaniline/Polyethylene Oxide Fibers; Miniature Housings for Electronics With Standard Interfaces; Integrated Modeling Environment; Modified Recursive Hierarchical Segmentation of Data; Sizing Structures and Predicting Weight of a Spacecraft; Stress Testing of Data-Communication Networks; Framework for Flexible Security in Group Communications; Software for Collaborative Use of Large Interactive Displays; Microsphere Insulation Panels; Single-Wall Carbon Nanotube Anodes for Lithium Cells; Tantalum-Based Ceramics for Refractory Composites; Integral Flexure Mounts for Metal Mirrors for Cryogenic Use; Templates for Fabricating Nanowire/Nanoconduit- Based Devices; Measuring Vapors To Monitor the State of Cure of a Resin; Partial-Vacuum-Gasketed Electrochemical Corrosion Cell; Theodolite Ring Lights; Integrating Terrain Maps Into a Reactive Navigation Strategy; Reducing Centroid Error Through Model-Based Noise Reduction; Adaptive Modeling Language and Its Derivatives; Stable Satellite Orbits for Global Coverage of the Moon; and Low-Cost Propellant Launch From a Tethered Balloon

Source record↗

DOE OSTI2015

Analysis of Thermal and Chemical Effets on Negative Valve Overlap Period Energy Recovery for Low-Temperature Gasoline Combustion

A central challenge for efficient auto-ignition controlled low-temperature gasoline combustion (LTGC) engines has been achieving the combustion phasing needed to reach stable performance over a wide operating regime. The negative valve overlap (NVO) strategy has been explored as a way to improve combustion stability through a combination of charge heating and altered reactivity via a recompression stroke with a pilot fuel injection. The study objective was to analyze the thermal and chemical effects on NVO-period energy recovery. The analysis leveraged experimental gas sampling results obtained from a single-cylinder LTGC engine along with cylinder pressure measurements and custom data reduction methods used to estimate period thermodynamic properties. The engine was fueled by either iso-octane or ethanol, and operated under sweeps of NVO-period oxygen concentration, injection timing, and fueling rate. Gas sampling at the end of the NVO period was performed via a custom dump-valve apparatus, with detailed sample speciation by in-house gas chromatography. The balance of NVO-period input and output energy flows was calculated in terms of fuel energy, work, heat loss, and change in sensible energy. Experiment results were complemented by detailed chemistry single-zone reactor simulations performed at relevant mixing and thermodynamic conditions, with results used to evaluate ignition behavior and expected energy recovery yields. For the intermediate bulk-gas temperatures present during the NVO period (900-1100 K), weak negative temperature coefficient behavior with iso-octane fueling significantly lengthened ignition delays relative to similar ethanol fueled conditions. Faster ethanol ignition chemistry led to lower recovered fuel intermediate yields relative to similar iso-octane fueled conditions due to more complete fuel oxidation. From the energy analysis it was found that increased NVO-period global equivalence ratio, either from lower NVOperiod oxygen concentrations or higher fueling rates, in general led to a greater fraction of net recovered fuel energy and work as heat losses were minimized. These observations were supported by complementary single-zone reactor model results, which further indicated that kinetic time-scales favor chemical energy-consuming exothermic oxidation over slower endothermic reformation. Nonetheless, fuel energy recovery close to the thermodynamic equilibrium solution was achieved for baseline conditions that featured 4% NVO-period oxygen concentration.

ethanol↗

DOE OSTI2013

Oral administration of drugs with hypersensitivity potential induces germinal center hyperplasia in secondary lymphoid organ/tissue in Brown Norway rats, and this histological lesion is a promising candidate as a predictive biomarker for drug hypersensitivity occurrence in humans

It is important to evaluate the potential of drug hypersensitivity as well as other adverse effects during the preclinical stage of the drug development process, but validated methods are not available yet. In the present study we examined whether it would be possible to develop a new predictive model of drug hypersensitivity using Brown Norway (BN) rats. As representative drugs with hypersensitivity potential in humans, phenytoin (PHT), carbamazepine (CBZ), amoxicillin (AMX), and sulfamethoxazole (SMX) were orally administered to BN rats for 28 days to investigate their effects on these animals by examinations including observation of clinical signs, hematology, determination of serum IgE levels, histology, and flow cytometric analysis. Skin rashes were not observed in any animals treated with these drugs. Increases in the number of circulating inflammatory cells and serum IgE level did not necessarily occur in the animals treated with these drugs. However, histological examination revealed that germinal center hyperplasia was commonly induced in secondary lymphoid organs/tissues in the animals treated with these drugs. In cytometric analysis, changes in proportions of lymphocyte subsets were noted in the spleen of the animals treated with PHT or CBZ during the early period of administration. The results indicated that the potential of drug hypersensitivity was identified in BN rat by performing histological examination of secondary lymphoid organs/tissues. Data obtained herein suggested that drugs with hypersensitivity potential in humans gained immune reactivity in BN rat, and the germinal center hyperplasia induced by administration of these drugs may serve as a predictive biomarker for drug hypersensitivity occurrence. - Highlights: • We tested Brown Norway rats as a candidate model for predicting drug hypersensitivity. • The allergic drugs did not induce skin rash, whereas D-penicillamine did so in the rats. • Some of allergic drugs increased inflammatory cells and IgE, but the others did not. • The allergic drugs commonly induced germinal center hyperplasia in lymphoid tissues. • Some of these allergic drugs transiently increased CD4{sup +}CD25{sup +} T cells in the spleen.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Tail-ion transport and Knudsen layer formation in the presence of magnetic fields

Knudsen layer losses of tail fuel ions could reduce significantly the fusion reactivity of highly compressed cylindrical and spherical targets in inertial confinement fusion (ICF). With the class of magnetized ICF targets in mind, the effect of embedded magnetic fields on Knudsen layer formation is investigated for the first time. The modified energy scaling of ion diffusivity in magnetized hot spots is found to suppress the preferential losses of tail-ions perpendicular to the magnetic field lines to a degree that the tail distribution can be at least partially, if not fully, restored. Two simple threshold conditions are identified leading to the restoration of fusion reactivity in magnetized hot spots. A kinetic equation for tail-ion transport in the presence of a magnetic field is derived, and solutions to the equation are obtained numerically in simulations. Numerical results confirm the validity of the threshold conditions for restored reactivity and identify two different asymptotic regimes of the fusion fuel. While Knudsen layer formation is shown to be suppressed entirely in strongly magnetized cylindrical hot spot cavities, uniformly magnetized spherical cavities demonstrate remnant, albeit reduced, levels of tail-ion depletion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Investigation of Coal-biomass Catalytic Gasification using Experiments, Reaction Kinetics and Computational Fluid Dynamics

A collaborative effort involving experiments, kinetic modeling, and computational fluid dynamics (CFD) was used to understand co-gasification of coal-biomass mixtures. The overall goal of the work was to determine the key reactive properties for coal-biomass mixed fuels. Sub-bituminous coal was mixed with biomass feedstocks to determine the fluidization and gasification characteristics of hybrid poplar wood, switchgrass and corn stover. It was found that corn stover and poplar wood were the best feedstocks to use with coal. The novel approach of this project was the use of a red mud catalyst to improve gasification and lower gasification temperatures. An important results was the reduction of agglomeration of the biomass using the catalyst. An outcome of this work was the characterization of the chemical kinetics and reaction mechanisms of the co-gasification fuels, and the development of a set of models that can be integrated into other modeling environments. The multiphase flow code, MFIX, was used to simulate and predict the hydrodynamics and co-gasification, and results were validated with the experiments. The reaction kinetics modeling was used to develop a smaller set of reactions for tractable CFD calculations that represented the experiments. Finally, an efficient tool was developed, MCHARS, and coupled with MFIX to efficiently simulate the complex reaction kinetics.

09 BIOMASS FUELS↗

DOE OSTI2013

Characterization Of Microwave Discharge Plasmas For Surface Processing

We have developed several diagnostic techniques to characterize two types of microwave (MW) discharge plasmas: a supersonic flowing argon MW discharge maintained in a cylindrical quartz cavity at frequency / = 2.45 GHz and a pulse repetitive MW discharge in air at f = 9.5 GHz. Low temperature MW discharges have been proven to possess attractive properties for plasma cleaning and etching of niobium surfaces of superconductive radio frequency (SRF) cavities. Plasma based surface modification technologies offer a promising alternative for etching and cleaning of SRF cavities. These technologies are low cost, environmentally friendly and easily controllable, and present a possible alternative to currently used acid based wet technologies, such as buffered chemical polishing (BCP), or electrochemical polishing (EP). In fact, weakly ionized, non-equilibrium, and low temperature gas discharges represent a powerful tool for surface processing due to the strong chemical reactivity of plasma radicals. Therefore, characterizing these discharges by applying non-perturbing, in situ measurement techniques is of vital importance. Optical emission spectroscopy has been employed to analyze the molecular structure and evaluate rotational and vibrational temperatures in these discharges. The internal plasma structure was studied by applying a tomographic numerical method based on the two-dimensional Radon formula. An automated optical measurement system has been developed for reconstruction of local plasma parameters. It was found that excited argon states are concentrated near the tube walls, thus confirming the assumption that the post discharge plasma is dominantly sustained by a travelling surface wave. Employing a laser induced fluorescence technique in combination with the time synchronization device allowed us to obtain time-resolved population densities of some excited atomic levels in argon. We have developed a technique for absolute measurements of electron density based on the time-resolved absolute intensity of a Nitrogen spectral band belonging to the Second Positive System, the kinetic model and the detailed particle balance of the iV2 (C3IIU) state. Measured electron density waveforms are in fair agreement with electron densities obtained using the Stark broadening technique. In addition, time dependent population densities of Ar I metastable and resonant levels were obtained by employing a kinetic model developed based on analysis of population density rates of excited Ar I p levels. Both the experimental results and numerical models for both types of gas discharges indicate that multispecies chemistry of gases plays an important role in understanding the dynamics and characterizing the properties of these discharges.

Nikolic, Milka↗

NASA NTRSDate not supplied

Fracture Prediction of Epoxy Resin using Morse Bond Potential Embedded in GAFF using Molecular Dynamics Simulations

A generic method is developed to investigate the fracture behavior of an epoxy resin using atomistic molecular (MD) dynamics simulations. The epoxy system consisted of the stoichiometric mixture of tetra-/tri-functional epoxies and di-functional hardener molecules and was cured with a step-growth crosslinking algorithm. A hybrid force field (hFF) in which Morse bond function were added in second generation-general Amber Force Field (GAFF2) was used to capture bond breaking of the crosslinked epoxy system under uniaxial deformation. The Morse bond parameters for covalent bonds in the crosslinked backbone were fit to dissociation curves computed by CASPT2/6-311+G**. After the systems in various crosslink densities were obtained and equilibrated, the full length of stress-strain (𝜎-𝜀) curve was produced including initial elastic regime, yielding, plastic flow, strain hardening, and progressive failure. We found that the hFF was effective in studying the dissociation of crosslinked polymers and understanding the failure mechanism. In the results, the hFF delivered the same elastic property obtained from the unmodified force field GAFF. The stress-strain curve, however, began to be distinct in the plastic regime due to broken covalent bonds capable of altering the tensile behavior. Once the stress reached maximum, it progressively decreased until the ultimate failure (𝜎=0). Since hFF employed the existing GAFF functions with including a minimal change of its bond potential, this approach is easier to perform and computationally more efficient for unveiling the fracture behavior of polymer materials at the molecular level than other approaches with reactive force fields. We expect this approach will be utilized to accelerate the material-by-design process for thermosets by incorporate data from molecular models.

Changwoon Jang↗

DOE OSTI2023

Utah FORGE: Fault Shear Reactivation Experimental Data for Fluid Injection-Rate Controls on Seismic Moment

Included are experimental data recorded from shear experiments that specifically explore the link between fluid-injection rate and seismic moment resulting from shear reactivation of laboratory faults. Raw mechanical data from three experiments are included alongside corresponding MATLAB scripts that import and plot the data, as well as use it to calculate shear and normal stress. Experiments are performed on 2.5-3 inch long granitoid cores from the Utah FORGE EGS demonstration site, containing a single inclined fracture with small-scale roughness added to the fracture surface. The raw data included here were recorded from an aluminum triaxial pressure vessel (TEMCO) configured with three independent servo-controlled pumps, with distilled water used as the working fluid. The pumps control confining pressure, upstream pore pressure, and axial pressure, with each pump connected to a LabView interface to record applied pressures, cumulative injected water volumes, and pump flow rates. The downstream outlet from the fracture is closed to allow pressurization, which is measured by an external pressure transducer. A linear variable differential transformer (LVDT) attached to the axial piston measures axial displacement, from which we calculate shear displacement along the fracture. Additionally, P-wave transducers are used to record acoustic signatures, where acoustic emission events and maximum amplitudes are compared against seismic moment and shear slip velocity. Fluid injection rates range between 0.05 mL/min, 0.25 mL/min, and 0.75 mL/min for each experiment. Along-fault pressure distributions are progressively less uniform as injection rates increase, representing a switch from steady-state to transient conditions. Triggered shear displacement is used as a proxy for seismic moment and is indexed against cumulative injection volume and rate. Each experiment is performed under constant shear stress conditions, and the sample is fully saturated with DI water. Axial and confining stresses are applied to 3 MPa through pressure-stepping in 500 kPa increments. The pore pressure is held constant at 200 kPa prior to initiating the experiment, and initial axial displacement is recorded. The axial stress is then increased to initiate shear mobilization during the loading phase (run-in) until a peak steady state is achieved. The initial shear stress is reduced to approximately 80% of the peak shear stress by decreasing the axial stress, then held constant for the duration of each experiment.

15 GEOTHERMAL ENERGY↗

NASA NTRS2008

Gaseous Surrogate Hydrocarbons for a Hifire Scramjet that Mimic Opposed Jet Extinction Limits for Cracked JP Fuels

This paper describes, first, the top-down methodology used to define simple gaseous surrogate hydrocarbon (HC) fuel mixtures for a hypersonic scramjet combustion subtask of the HiFIRE program. It then presents new and updated Opposed Jet Burner (OJB) extinction-limit Flame Strength (FS) data obtained from laminar non-premixed HC vs. air counterflow diffusion flames at 1-atm, which follow from earlier investigations. FS represents a strain-induced extinction limit based on cross-section-average air jet velocity, U(sub air), that sustains combustion of a counter jet of gaseous fuel just before extinction. FS uniquely characterizes a kinetically limited fuel combustion rate. More generally, Applied Stress Rates (ASRs) at extinction (U(sub air) normalized by nozzle or tube diameter, D(sub n or t) can directly be compared with extinction limits determined numerically using either a 1-D or (preferably) a 2-D Navier Stokes simulation with detailed transport and finite rate chemistry. The FS results help to characterize and define three candidate surrogate HC fuel mixtures that exhibit a common FS 70% greater than for vaporized JP-7 fuel. These include a binary fuel mixture of 64% ethylene + 36% methane, which is our primary recommendation. It is intended to mimic the critical flameholding limit of a thermally- or catalytically-cracked JP-7 like fuel in HiFIRE scramjet combustion tests. Our supporting experimental results include: (1) An idealized kinetically-limited ASR reactivity scale, which represents maximum strength non-premixed flames for several gaseous and vaporized liquid HCs; (2) FS characterizations of Colket and Spadaccini s suggested ternary surrogate, of 60% ethylene + 30% methane + 10% n-heptane, which matches the ignition delay of a typical cracked JP fuel; (3) Data showing how our recommended binary surrogate, of 64% ethylene + 36% methane, has an identical FS; (4) Data that characterize an alternate surrogate of 44% ethylene + 56% ethane with identical FS and nearly equal molecular weights; this could be useful when systematically varying the fuel composition. However, the mixture liquefies at much lower pressure, which limits on-board storage of gaseous fuel; (5) Dynamic Flame Weakening results that show how oscillations in OJB input flow (and composition) can weaken (extinguish) surrogate flames up to 200 Hz, but the weakening is 2.5x smaller compared to pure methane; and finally, (6) FS limits at 1-atm that compare with three published 1-D numerical OJB extinction results using four chemical kinetic models. The methane kinetics generally agree closely at 1-atm, whereas, the various ethylene models predict extinction limits that average ~ 45% high, which represents a significant problem for numerical simulation of surrogate-based flameholding in a scramjet cavity. Finally, we continue advocating the FS approach as more direct and fundamental for assessing idealized scramjet flameholding potentials than measurements of "unstrained" premixed laminar burning velocity or blowout in a Perfectly Stirred Reactor.

Pellett, Gerald L.↗

DOE OSTI2016

In Situ Imaging of Particle Formation and Dynamics in Reactive Material Deflagrations

Reactive composites utilizing nanoparticles have been the topic of extensive research in the past two decades. The driver for this is that, as the particle size is decreased, the mixing scale between constituents is greatly reduced, which has long thought to increase the rate of chemical reaction. While a general trend of increased reactivity has been seen for metal / metal oxide, or thermite, reactive materials, some results have demonstrated diminishing returns as the particle size is further decreased. Recent results have shown that nanoparticles, which are typically aggregates of several primary particles, can undergo very rapid coalescence to form micron particles once a critical temperature is reached. Experiments on this topic to date have been performed on very small sample masses, and sometimes under vacuum; conditions which are not representative of the environment during a deflagration. In this feasibility study, a custom burn tube was used to ignite and react 100 mg powdered thermite samples in long acrylic tubes. X-ray imaging at APS Sector 32 was performed to image the particle field as a function of distance and time as the rarefied particle cloud expanded and flowed down the tube. Five different thermite formulations were investigated, Al / CuO, Al / Fe 2 O 3 , Al / SnO 2 , Al / WO 3 , and Al / Fe 2 O 3 , along with Al / CuO formulations with different sizes of Al particles ranging from 80 nm to approximate 10 μm. The results clearly show that the sample powder reacts and unloads into a distribution of larger micron-scale particles (~5-500 μm), which continue to react and propagate as the particle-laden stream flows down the tube. This was the first direct imaging of the particle field during a thermite deflagration, and gives significant insight into the evolution of reactants to products. Analysis of phase is currently being pursued to determine whether this method can be used to extract reaction kinetics.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Development of robust pressure management strategies for geologic CO 2 sequestration

Injecting CO 2 into deep geologic formations for permanent storage can potentially lead to leakage or induced seismicity if the overpressures exceed the fracture gradient or fault re-activation pressure. Strategies that remove reservoir fluids before or after injection may reduce these risks. But, even extensively characterized reservoirs can have substantial gaps in characterization necessary for developing optimal deterministic or even probabilistic pressure management strategies. The characterization data may not provide well-defined bounds or distributions of reservoir parameters or conditions (permeability, fault locations, fracture gradient, fault reactivation pressure). To assess the impact of these uncertainties, we present an approach for evaluating alternative pressure management strategies based on their robustness of meeting project performance criteria. We quantify the robustness of alternative strategies against several criteria: (1) exceeding fault re-activation pressure, (2) failing to inject a desired quantity of CO 2 , (3) exceeding a maximum quantity of extracted brine, and (4) failing to reach a desired extraction efficiency. Our approach allows nuances of competing and complimentary criteria to be quantitatively evaluated in a manner and in a level of detail not possible with optimization approaches. We illustrate the fundamentals of the approach on a simple one-dimensional analytical example using the Thiem equation. Here, we demonstrate the approach using a numerical flow and transport model with uncertain heterogeneous permeabilities using data and site characteristics from the Rock Springs Uplift Carbon Storage Site in southwestern Wyoming.

58 GEOSCIENCES↗

DOE OSTI2026

Use of Digital Real-Time Simulation and Optimization to Identify Maximum Real Power Injection on Banshee Distribution Network

This study investigates the hosting capacity of the Banshee Distribution Network by optimizing the real power injection at carefully selected Distributed Energy Resource (DER) locations. The analysis is conducted within the framework of power system operational constraints, including bus voltage ranges, thermal line ratings, and transformer loading limits. A Python-based Genetic Algorithm (GA), implemented using the PyGAD library, is employed to iteratively identify the optimal power injection configuration that maximizes network utilization while preserving system reliability. The methodology integrates a real-time simulation environment using the Real-Time Digital Simulator (RTDS), allowing high-fidelity evaluation of power flow and voltage behavior under each proposed injection scenario. By coupling the optimization algorithm with real-time simulation feedback, this approach ensures that both static and dynamic constraints are enforced during the evaluation process. The GA leverages evolutionary operators such as selection, crossover, and mutation to navigate the nonlinear search space efficiently. The results of the study delineate the feasible hosting capacity at three targeted buses, reflecting maximum real power levels that can be injected without causing voltage violations, transformer overloading, or line congestion. These findings provide a decision- support tool for distribution planners and utilities aiming to integrate higher penetrations of DERs in existing infrastructure. Additionally, the work lays the foundation for extending such optimization techniques to multi-objective formulations, including economic dispatch and reactive power coordination, in future studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Effect of inorganic-to-organic mass ratio on the heterogeneous OH reaction rates of erythritol: implications for atmospheric chemical stability of 2-methyltetrols

The 2-methyltetrols have been widely chosen as chemical tracers for isoprene-derived secondary organic aerosols. While they are often assumed to be relatively unreactive, a laboratory study reported that pure erythritol particles (an analog of 2-methyltetrols) can be heterogeneously oxidized by gas-phase OH radicals at a significant rate. This might question the efficacy of these compounds as tracers in aerosol source-apportionment studies. Additional uncertainty could arise as organic compounds and inorganic salts often coexist in atmospheric particles. To gain more insights into the chemical stability of 2-methyltetrols in atmospheric particles, this study investigates the heterogeneous OH oxidation of pure erythritol particles and particles containing erythritol and ammonium sulfate (AS) at different dry inorganic-to-organic mass ratios (IOR) in an aerosol flow tube reactor at a high relative humidity of 85 %. The same reaction products are formed upon heterogenous OH oxidation of erythritol and erythritol–AS particles, suggesting that the reaction pathways are not strongly affected by the presence and amount of AS. On the other hand, the effective OH uptake coefficient, $γ_{eff}$, is found to decrease by about a factor of ~20 from 0.45±0.025 to 0.02±0.001 when the relative abundance of AS increases and the IOR increases from 0.0 to 5.0. One likely explanation is the presence of dissolved ions slows down the reaction rates by decreasing the surface concentration of erythritol and reducing the frequency of collision between erythritol and gas-phase OH radicals at the particle surface. Hence, the heterogeneous OH reactivity of erythritol and likely 2-methyltetrols in atmospheric particles would be slower than previously thought when the salts are present. Given 2-methyltetrols often coexist with a significant amount of AS in many environments, where ambient IOR can vary from ~1.89 to ~250, our kinetic data would suggest that 2-methyltetrols in atmospheric particles are likely chemically stable against heterogeneous OH oxidation under humid conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Use of Digital Real-Time Simulation and Optimization to Identify Maximum Real Power Injection on the Banshee Distribution Network: Preprint

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Transient cycling of nitrogen, organic carbon and oxygen within the free-flowing Columbia River corridor: Linking exposure time dependent biogeochemical reactions to river stage fluctuations (Final project report)

The objective of this project was to develop next-generation techniques for representing the transformations of complex reaction networks like those impacting transient river-corridors, then apply them to develop upscaling tools. The project contributed significantly to the development of Lagrangian “mass transfer particle tracking” (MTPT) tools that are the first numerical framework that explicitly separates mixing and spreading processes; a crucial distinction for accurate representations of reaction rates across scales. The MTPT approach uses an operator splitting scheme where physical transport processes are simulated using classical random walk methods and each particle is treated as a “container” that carries with it any number of chemical species. Mixing between particles is simulated using a colocation-probability based mass transfer kernel and reactions are evaluated on each particle after mixing. The method is stable, accurate, and also allows the explicit modeling of residence time distributions of the individual containers of mass. The MTPT scheme allowed us to explore several research questions related to reactive transport in river corridors and complex reaction networks. We found that it is possible to quantify the exposure time distributions (ETDs) of reactants and that this does suggest some pathways to upscaling. However, comparable approximations can be obtained using simplified (reduced dimensionality) MTPT simulations in less time with similar uncertainty, so development of extensive ETD-based methods was not productive. The major findings are that i) the MTPT schemes are robust and highly accurate across a range of arbitrarily complex reactions, ii) the methods can be efficiently parallelized and the parallel performance characteristics of MTPT are predictable, and iii) the MTPT tools allow simultaneous tracking of residence time. The development of these research tools into efficient software packages continues. The methods are already available to the community because open-source, working examples have been included with all publications.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

Arsenic augments the uptake of oxidized LDL by upregulating the expression of lectin-like oxidized LDL receptor in mouse aortic endothelial cells

Although chronic arsenic exposure is a well-known risk factor for cardiovascular diseases, including atherosclerosis, the molecular mechanism underlying arsenic-induced atherosclerosis remains obscure. Therefore, this study aimed to elucidate this molecular mechanism. We examined changes in the mRNA level of the lectin-like oxidized LDL (oxLDL) receptor (LOX-1) in a mouse aortic endothelial cell line, END-D, after sodium arsenite (SA) treatment. SA treatment significantly upregulated LOX-1 mRNA expression; this finding was also verified at the protein expression level. Flow cytometry and fluorescence microscopy analyses showed that the cellular uptake of fluorescence (Dil)-labeled oxLDL was significantly augmented with SA treatment. In addition, an anti-LOX-1 antibody completely abrogated the augmented uptake of Dil-oxLDL. We observed that SA increased the levels of the phosphorylated forms of nuclear factor of kappa light polypeptide gene enhancer in B cells (NF-κB)/p65. SA-induced upregulation of LOX-1 protein expression was clearly prevented by treatment with an antioxidant, N-acetylcysteine (NAC), or an NF-κB inhibitor, caffeic acid phenethylester (CAPE). Furthermore, SA-augmented uptake of Dil-oxLDL was also prevented by treatment with NAC or CAPE. Taken together, our results indicate that arsenic upregulates LOX-1 expression through the reactive oxygen species-mediated NF-κB signaling pathway, followed by augmented cellular oxLDL uptake, thus highlighting a critical role of the aberrant LOX-1 signaling pathway in the pathogenesis of arsenic-induced atherosclerosis. - Highlights: • Sodium arsenite (SA) increases LOX-1 expression in mouse aortic endothelial cells. • SA enhances cellular uptake of oxidized LDL in dose-dependent manner. • SA-induced ROS generation enhances phosphorylation of NF-κB. • SA upregulates LOX-1 expression through ROS-activated NF-κB signaling pathway.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

High-Fidelity Arc-Discharge Model for Hydrogen-Plasma-Smelting-Reduction of Iron Ore

Electrification and use of renewable hydrogen is currently a necessity for decarbonizing the iron-and-steel industry. In this regard, hydrogen plasma smelting reduction (HPSR) is a novel pathway that is being explored for reduction of iron ore. HPSR provides several decarbonization merits compared to conventional blast furnaces. Firstly, the use of renewable hydrogen drastically reduces the CO2 emissions compared to the use of coke. Secondly, renewable electricity in the form of a thermal plasma for making reactive hydrogen species (radicals, ions) are more efficient at reducing iron ore compared to neutral H2. Thirdly, a molten product compatible with downstream processes is obtained from the intense heat transfer from the plasma. However, the scale-up of this technology requires fundamental exploration of hydrogen plasma dynamics and its interaction with complex solid material that include phase changing iron-ore and slag. In this work, we present a first principles continuum scale model for thermal plasmas in Ar/H2 gas mixtures typically used for HPSR. The thermal plasma governing equations for mass, momentum and energy with Lorentz force and Joule heating source terms are solved along with electromagnetic equations for electrostatic and magnetic vector potential. Our solver will be based on Pele, a suite of reacting flow solvers designed for advanced scientific computing architectures (Henry De Frahan et al., Proceedings of SIAM Parallel Processing, 13-25, 2024), and will utilize adaptive mesh generation for enhanced resolutions at locations of intense physicochemical interactions. This study will present the impact of Ar to H2 ratios on excited/dissociated hydrogen species concentrations, plasma temperature and conductivity along with the impact of outgassed species (water, metal vapor, O, OH radicals) from ore surface on gas phase chemistry. Furthermore, the heat and species flux to the surface will be quantified as a function of applied voltages in a transferred arc configuration.

hydrogen plasma↗

DOE OSTI2020

Modeling Functional Organic Chemistry in Arctic Rivers: An Idealized Siberian System

Rivers of the Arctic will become ever more important for the global climate, since they carry a majority of continental dissolved organic carbon flux into the rapidly changing polar ocean. Aqueous organics comprise a wide array of functional groups, several of which are likely to impact coastal and open water biophysical properties. Light attenuation, interfacial films, aerosol formation, gas release and momentum exchange can all be cited. We performed Lagrangian kinetic modeling for the evolution of riverine organic chemistry as the molecules in question make their way from the highlands to Arctic outlets. Classes as diverse as the proteins, sugars, lipids, re-condensates, humics, bio-tracers and small volatiles are all included. Our reduced framework constitutes an idealized northward flow driving a major hydrological discharge rate and primarily representing the Russian Lena. Mountainous, high solute and tundra sources are all simulated, and they meet up at several points between soil and delta process reactors. Turnover rates are parameterized beginning with extrapolated coastal values imposed along a limited tributary network, with connections between different terrestrial sub-ecologies. Temporal variation of our total dissolved matter most closely resembles the observations when we focus on the restricted removal and low initial carbon loads, suggesting relatively slow transformation along the water course. Thus, channel combinations and mixing must play a dominant role. Nevertheless, microbial and photochemical losses help determine the final concentrations for most species. Chemical evolution is distinct for the various functionalities, with special contributions from pre- and post-reactivity in soil and delta waters. Several functions are combined linearly to represent the collective chromophoric dissolved matter, characterized here by its absorption. Tributaries carry the signature of lignin phenols to segregate tundra versus taiga sources, and special attention is paid to the early then marine behaviors of low molecular weight volatiles. Heteropolycondensates comprise the largest percentage of reactive carbon in our simulations due to recombination/accumulation, and they tend to be preeminent at the mouth. Outlet concentrations of individual structures such as amino acids and absorbers lie above threshold values for biophysical influence, on the monolayer and light attenuation. The extent of coastal spreading is examined through targeted regional box modeling, relying on salinity and color for calibration. In some cases, plumes reach the scale of peripheral arctic seas, and amplification is expected during upcoming decades. Conclusions are mapped from the Lena to other boreal discharges, and future research questions are outlined regarding the bonding type versus mass release as permafrost degrades. Dynamic aqueous organic coupling is recommended for polar system models, from headwaters to coastal diluent.

54 ENVIRONMENTAL SCIENCES↗